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	hartrees
Energy at 0K	-132.595212
Energy at 298.15K
HF Energy	-132.425652
Nuclear repulsion energy	63.622551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3232	1.97
2	A'	3126	3126	20.99
3	A'	1704	1704	7.80
4	A'	1521	1521	0.10
5	A'	1308	1308	10.22
6	A'	1052	1052	0.06
7	A'	1002	1002	58.31
8	A'	675	675	11.48
9	A"	3219	3219	22.85
10	A"	1123	1123	1.55
11	A"	989	989	0.33
12	A"	802	802	16.75

Atom	x (Å)	y (Å)	z (Å)
N1	-0.868	-0.166	0.000
C2	0.000	0.745	0.000
C3	0.659	-0.535	0.000
H4	0.040	1.826	0.000
H5	1.039	-0.961	0.922
H6	1.039	-0.961	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2581	1.5707	2.1885	2.2621	2.2621
C2	1.2581		1.4401	1.0812	2.2002	2.2002
C3	1.5707	1.4401		2.4407	1.0840	1.0840
H4	2.1885	1.0812	2.4407		3.1008	3.1008
H5	2.2621	2.2002	1.0840	3.1008		1.8431
H6	2.2621	2.2002	1.0840	3.1008	1.8431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.837	N1	C2	H4	138.505
N1	C3	C2	49.163	N1	C3	H5	115.666
N1	C3	H6	115.666	C2	N1	C3	60.000
C2	C3	N1	49.163	C2	C3	H5	120.656
C2	C3	H6	120.656	C3	C2	H4	150.659
H5	C3	H6	116.442

All results from a given calculation for CHNCH₂ (2H-Azirine)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

All results from a given calculation for CHNCH₂ (2H-Azirine)